tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

C33H33ClFN7O2 — CID 71038230

IUPACtert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C33H33ClFN7O2/c1-33(2,3)44-32(43)41-12-9-40(10-13-41)11-14-42-21-24(20-38-42)22-15-23(19-36-18-22)27-17-30(28-16-25(34)6-7-29(28)35)39-31-26(27)5-4-8-37-31/h4-8,15-21H,9-14H2,1-3H3
InChIKeyKZKONCLIQVRWLB-UHFFFAOYSA-N
MW614.13 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 71038230) has the molecular formula C33H33ClFN7O2 and a molecular weight of 614.13 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID71038230
Molecular FormulaC33H33ClFN7O2
Molecular Weight614.13 g/mol
Exact Mass613.24
IUPAC Nametert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1
InChIInChI=1S/C33H33ClFN7O2/c1-33(2,3)44-32(43)41-12-9-40(10-13-41)11-14-42-21-24(20-38-42)22-15-23(19-36-18-22)27-17-30(28-16-25(34)6-7-29(28)35)39-31-26(27)5-4-8-37-31/h4-8,15-21H,9-14H2,1-3H3
InChIKeyKZKONCLIQVRWLB-UHFFFAOYSA-N
XLogP6.57
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.13
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 71038230) is tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is KZKONCLIQVRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O2/c1-33(2,3)44-32(43)41-12-9-40(10-13-41)11-14-42-21-24(20-38-42)22-15-23(19-36-18-22)27-17-30(28-16-25(34)6-7-29(28)35)39-31-26(27)5-4-8-37-31/h4-8,15-21H,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 614.13 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71038230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).